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CHEMSTAR-ZINC04015329

 MMsINC code: MMs01086832
Type: Neutral
Formula: C13H11N3O
SMILES:   O=C(Nc1[nH]cc(-c2ccccc2)c1C#N)C
InChI:   InChI=1/C13H11N3O/c1-9(17)16-13-11(7-14)12(8-15-13)10-5-3-2-4-6-10/h2-6,8,15H,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=42.1332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.251 g/mol  logS: -3.12612  SlogP: 2.51178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338114  Sterimol/B1: 2.81071  Sterimol/B2: 2.9014  Sterimol/B3: 4.22014
  Sterimol/B4: 4.65699  Sterimol/L: 14.9253 
 
 Surface and Volume Properties
  Accessible surface: 450.532  Positive charged surface: 238.906  Negative charged surface: 211.626  Volume: 220.375
  Hydrophobic surface: 302.466  Hydrophilic surface: 148.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.